Quantum Chemical Studies of Endofullerenes (M@C60) Where M = H2O, Li+, Na+, K+, Be2+, Mg2+, and Ca2+
Read full paper at: http://www.scirp.org/journal/PaperInformation.aspx?PaperID=52096#.VIVDtmfHRK0 Author(s) Osmair Vital de Oliveira , Arlan da Silva Gonçalves * Affiliation(s) Department of Chemistry, Instituto Federal do Espírito Santo, Vila Velha, Brazil . ABSTRACT Quantum chemical calculations were performed to investigate the structural and electronic properties of seven endofullerenes. The interaction energies indicated that all of the chemical species are stable inside the fullerene for each complex. The ionization potential and electron affinity values suggest that the endofullerenes consisting of alkaline earth ions are the most reactive and that the dipole moment decreased according to the follow...